[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate

C16H15NO2S2 — CID 59435143

IUPAC[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate
SMILESCN(OC(=O)Cc1ccccc1)C(=S)Sc1ccccc1
InChIInChI=1S/C16H15NO2S2/c1-17(16(20)21-14-10-6-3-7-11-14)19-15(18)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyBXEOXVLGIONMRQ-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.70
Rot. Bonds3

About [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate

[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate (PubChem CID 59435143) has the molecular formula C16H15NO2S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate.

Molecular Properties

Compound Name[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate
PubChem CID59435143
Molecular FormulaC16H15NO2S2
Molecular Weight317.44 g/mol
Exact Mass317.05
IUPAC Name[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate
SMILESCN(OC(=O)Cc1ccccc1)C(=S)Sc1ccccc1
InChIInChI=1S/C16H15NO2S2/c1-17(16(20)21-14-10-6-3-7-11-14)19-15(18)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3
InChIKeyBXEOXVLGIONMRQ-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate?
The IUPAC name of [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate (CID 59435143) is [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate.
What is the SMILES notation for [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate?
The canonical SMILES for [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate is CN(OC(=O)Cc1ccccc1)C(=S)Sc1ccccc1.
What is the InChIKey of [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate?
The InChIKey is BXEOXVLGIONMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S2/c1-17(16(20)21-14-10-6-3-7-11-14)19-15(18)12-13-8-4-2-5-9-13/h2-11H,12H2,1H3.
What are the key properties of [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate?
[methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate has a molecular weight of 317.44 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(phenylsulfanylcarbothioyl)amino] 2-phenylacetate is sourced from PubChem (CID 59435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).